Metadata-Version: 1.2
Name: pymatgen-io-fleur
Version: 0.1.0
Summary: A pymatgen add-on for IO for the fleur code.
Home-page: https://github.com/janssenhenning/pymatgen-io-fleur
Author: Henning Janssen
Author-email: he.janssen@fz-juelich.de
Maintainer: Henning Janssen
License: BSD
Description: Pymatgen-io-fleur
        =========================
        
        This is a `pymatgen <https://pymatgen.org/>`_ IO addon for the LAPW code `fleur <www.flapw.de/>`_. This addon includes:
        
        * Reading/writing input files for the the fleur input generator (inpgen)
        * Reading of xml files used by the main fleur code
        
        Installation
        +++++++++++++
        
        .. code-block::
        
          pip install pymatgen-io-fleur
        
        Usage
        ++++++
        
        This addon adds a class ``FleurInput`` to the pymatgen IO namespace, which can read in inpgen and inp.xml files and can write inpgen
        input back out.
        
        Initializing a ``FleurInput`` from a file
        
        .. code-block:: python
        
          from pymatgen.io.fleur import FleurInput
        
          #From inpgen input (automatically detected by missing xml in extension)
          fleur_inp = FleurInput.from_file('inp_example')
        
          #From XML input
          fleur_inp = FleurInput.from_file('inp.xml')
        
          #The object has the following attributes
          print(fleur_inp.structure)        #Associated structure
          print(fleur_inp.title)            #Optional title string
          print(fleur_inp.lapw_parameters)  #dict with additional LAPW parameters
        
        Writing inpgen input back out
        
        .. code-block:: python
        
          fleur_inp.write_file('inp_new')
        
          #Adding some additional LAPW parameters
          fleur_inp.write_file('inp_new', parameters={'comp': {'kmax': 4.5}})
        
        Using from pymatgen ``Structure`` object (Not yet integrated)
        
        .. code-block:: python
        
          from pymatgen.core import Structure
        
          #inpgen input (filename starts with inp_)
          s = Structure.from_file('inp_test')
        
          #XML input (filename is of the form inp*.xml)
          s = Structure.from_file('inp.xml')
        
          s.to('inp_example',format='fleur-inpgen')
        
        
        License
        ++++++++
        
        *pymatgen-io-fleur* is distributed under the terms and conditions of the MIT license.
        
Keywords: pymatgen
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
